(6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde

C27H30ClN5OS — CID 175240518

About (6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde

(6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde (PubChem CID 175240518) has the molecular formula C27H30ClN5OS and a molecular weight of 508.09 g/mol. Its IUPAC name is (6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde.

Molecular Properties

• Compound Name: (6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde
• PubChem CID: 175240518
• Molecular Formula: C27H30ClN5OS
• Molecular Weight: 508.09 g/mol
• Exact Mass: 507.19
• IUPAC Name: (6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde
• SMILES: CC(C)C[C@H]1CN(Cc2cc3ccc(Cl)cc3s2)CC(C=O)N1Cc1ccc2c(N)ncnc2c1
• InChI: InChI=1S/C27H30ClN5OS/c1-17(2)7-21-12-32(14-23-9-19-4-5-20(28)10-26(19)35-23)13-22(15-34)33(21)11-18-3-6-24-25(8-18)30-16-31-27(24)29/h3-6,8-10,15-17,21-22H,7,11-14H2,1-2H3,(H2,29,30,31)/t21-,22?/m0/s1
• InChIKey: LRJRWKPDPXZSLR-HMTLIYDFSA-N
• XLogP: 5.38
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.09
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde?

The IUPAC name of (6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde (CID 175240518) is (6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde.

What is the SMILES notation for (6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde?

The canonical SMILES for (6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde is CC(C)C[C@H]1CN(Cc2cc3ccc(Cl)cc3s2)CC(C=O)N1Cc1ccc2c(N)ncnc2c1.

What is the InChIKey of (6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde?

The InChIKey is LRJRWKPDPXZSLR-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H30ClN5OS/c1-17(2)7-21-12-32(14-23-9-19-4-5-20(28)10-26(19)35-23)13-22(15-34)33(21)11-18-3-6-24-25(8-18)30-16-31-27(24)29/h3-6,8-10,15-17,21-22H,7,11-14H2,1-2H3,(H2,29,30,31)/t21-,22?/m0/s1.

What are the key properties of (6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde?

(6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde has a molecular weight of 508.09 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1-benzothiophen-2-yl)methyl]-6-(2-methylpropyl)piperazine-2-carbaldehyde is sourced from PubChem (CID 175240518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).